REMARK Name = BDB011018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.704 0.827 1.199 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.397 0.770 0.699 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.433 -0.036 1.321 0.00 0.00 +0.066 A ATOM 4 C LIG 1 1.752 -0.793 2.448 0.00 0.00 +0.090 A ATOM 5 N LIG 1 0.793 -1.588 3.076 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 -0.409 -1.596 2.597 0.00 0.00 +0.209 A ATOM 7 N LIG 1 -0.855 -0.891 1.497 0.00 0.00 -0.251 N ATOM 8 C LIG 1 3.059 -0.751 2.958 0.00 0.00 +0.081 A ATOM 9 C LIG 1 0.051 -0.103 0.788 0.00 0.00 +0.267 A ATOM 10 O LIG 1 -0.172 0.529 -0.243 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 4.023 0.062 2.328 0.00 0.00 +0.019 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.237 -1.042 1.119 0.00 0.00 +0.145 A ATOM 13 N LIG 1 -2.973 -1.935 1.825 0.00 0.00 -0.195 NA ATOM 14 C LIG 1 -4.267 -2.113 1.507 0.00 0.00 +0.219 A ATOM 15 C LIG 1 -4.900 -1.456 0.470 0.00 0.00 +0.072 A ATOM 16 C LIG 1 -4.198 -0.512 -0.284 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -2.842 -0.323 0.083 0.00 0.00 +0.051 A BRANCH 16 18 ATOM 18 C LIG 1 -4.856 0.327 -1.495 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -4.188 0.112 -2.908 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -5.274 -0.954 -3.194 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -5.782 -1.037 -4.619 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.170 -0.199 -2.183 0.00 0.00 +0.022 C BRANCH 18 23 ATOM 23 C LIG 1 -4.977 1.853 -1.095 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -5.727 2.400 -0.088 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -6.572 1.723 0.856 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -5.507 3.742 -0.140 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -4.672 4.011 -1.115 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -4.337 2.822 -1.716 0.00 0.00 -0.134 NA ENDBRANCH 18 23 ENDBRANCH 16 18 BRANCH 14 29 ATOM 29 O LIG 1 -5.022 -3.038 2.193 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.501 -3.329 3.483 0.00 0.00 +0.445 C ATOM 31 F LIG 1 -4.673 -2.231 4.267 0.00 0.00 -0.204 F ENDBRANCH 29 30 ENDBRANCH 14 29 ENDBRANCH 7 12 BRANCH 8 32 ATOM 32 C LIG 1 3.429 -1.566 4.170 0.00 0.00 +0.419 C ATOM 33 F LIG 1 2.735 -1.222 5.289 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.257 -2.907 3.998 0.00 0.00 -0.166 F ATOM 35 F LIG 1 4.745 -1.422 4.513 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 1 36 ATOM 36 C LIG 1 4.745 1.706 0.538 0.00 0.00 +0.119 C BRANCH 36 43 ATOM 37 C LIG 1 7.588 -1.452 -1.174 0.00 0.00 +0.011 C ATOM 38 C LIG 1 6.989 -0.174 -0.576 0.00 0.00 +0.034 C ATOM 39 C LIG 1 7.833 1.073 -0.884 0.00 0.00 +0.171 C ATOM 40 F LIG 1 9.092 0.718 -1.254 0.00 0.00 -0.245 F ATOM 41 C LIG 1 7.212 1.934 -1.969 0.00 0.00 +0.052 C ATOM 42 C LIG 1 5.810 2.385 -1.550 0.00 0.00 +0.087 C ATOM 43 N LIG 1 5.000 1.358 -0.869 0.00 0.00 -0.298 NA ATOM 44 C LIG 1 5.541 0.008 -1.072 0.00 0.00 +0.090 C ENDBRANCH 36 43 ENDBRANCH 1 36 TORSDOF 8